NP-MRD: Showing NP-Card for platyisoflavanone A (NP0041598)

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Record Information

Version

2.0

Created at

2021-06-20 23:28:19 UTC

Updated at

2021-06-30 00:16:12 UTC

NP-MRD ID

NP0041598

Secondary Accession Numbers

None

Natural Product Identification

Common Name

platyisoflavanone A

Provided By

JEOL Database JEOL Logo

Description

platyisoflavanone A is found in Platycelphium voense. platyisoflavanone A was first documented in 2012 (Gumula, I., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101283D          

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M  END

     RDKit          3D

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   -2.9281   -5.2291    3.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164   -3.4351    3.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4373   -4.7817    4.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0138   -4.8361    2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 17  2  0  0  0  0
  4  3  2  0  0  0  0
 12 14  2  0  0  0  0
  3 23  1  0  0  0  0
 10 11  2  0  0  0  0
 23 20  2  0  0  0  0
 20  6  1  0  0  0  0
 11 12  1  0  0  0  0
 18 19  2  0  0  0  0
 10  9  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 12 13  1  0  0  0  0
 18  7  1  0  0  0  0
 20 21  1  0  0  0  0
  7  8  1  0  0  0  0
 23 24  1  0  0  0  0
  8  9  1  0  0  0  0
 24 25  1  0  0  0  0
 10 17  1  0  0  0  0
 25 26  2  3  0  0  0
  7  6  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
  6  5  2  0  0  0  0
  3  2  1  0  0  0  0
 14 15  1  0  0  0  0
 21 22  1  0  0  0  0
  5  4  1  0  0  0  0
  2  1  1  0  0  0  0
 14 39  1  0  0  0  0
 11 37  1  0  0  0  0
  7 34  1  1  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  5 33  1  0  0  0  0
  4 32  1  0  0  0  0
 16 40  1  0  0  0  0
 13 38  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041598

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(OC([H])([H])[C@@]([H])(C2=O)C2=C([H])C([H])=C(OC([H])([H])[H])C(=C2OC([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O6/c1-12(2)5-6-15-18(26-3)8-7-14(22(15)27-4)16-11-28-19-10-13(23)9-17(24)20(19)21(16)25/h5,7-10,16,23-24H,6,11H2,1-4H3/t16-/m1/s1

> <INCHI_KEY>
HHTVEHWHGKZBKQ-MRXNPFEDSA-N

> <FORMULA>
C22H24O6

> <MOLECULAR_WEIGHT>
384.428

> <EXACT_MASS>
384.157288493

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
41.57390230752078

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-[2,4-dimethoxy-3-(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
4.444447903666666

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.489331115043411

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.850515688172182

> <JCHEM_PKA_STRONGEST_BASIC>
-4.396188406061955

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
106.86479999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-[2,4-dimethoxy-3-(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
   -3.6637    1.8191    1.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7299    0.8562    1.8215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442    0.5800    1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968    1.1877   -0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2856    0.8220   -0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6205   -0.1448   -0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7762   -0.5959   -1.3864 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2759   -1.2718   -2.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   -1.7878   -3.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2791   -0.8264   -3.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0516   -1.0704   -4.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0030   -0.1363   -5.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7275   -0.4105   -6.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2046    1.0363   -4.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4465    1.2668   -3.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7024    2.4284   -2.7621 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4862    0.3352   -3.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062    0.5321   -1.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8924    1.5526   -1.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4000   -0.7046    0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934   -1.6319    1.2453 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3289   -0.9741    1.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7448   -0.3865    1.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413   -1.1125    2.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9698   -2.2839    2.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000   -3.5991    2.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7783   -4.6247    2.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596   -4.1840    3.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4575    1.9071    2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1262    1.4956    0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1963    2.8036    1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0600    1.9431   -0.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1391    1.3079   -1.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155   -1.3104   -0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6781   -0.6005   -3.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6329   -2.1234   -2.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9078   -1.9802   -5.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3559    0.3152   -6.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9442    1.7702   -4.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213    2.4524   -1.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9240   -0.3561    2.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9592   -1.7479    2.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9572   -0.3640    1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5047   -0.4185    3.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1145   -1.4064    3.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9852   -1.9878    2.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7398   -4.1675    2.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4968   -5.2896    1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281   -5.2291    3.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164   -3.4351    3.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4373   -4.7817    4.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0138   -4.8361    2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 17  2  0
  4  3  2  0
 12 14  2  0
  3 23  1  0
 10 11  2  0
 23 20  2  0
 20  6  1  0
 11 12  1  0
 18 19  2  0
 10  9  1  0
 15 16  1  0
 17 18  1  0
 12 13  1  0
 18  7  1  0
 20 21  1  0
  7  8  1  0
 23 24  1  0
  8  9  1  0
 24 25  1  0
 10 17  1  0
 25 26  2  3
  7  6  1  0
 26 27  1  0
 26 28  1  0
  6  5  2  0
  3  2  1  0
 14 15  1  0
 21 22  1  0
  5  4  1  0
  2  1  1  0
 14 39  1  0
 11 37  1  0
  7 34  1  1
  8 35  1  0
  8 36  1  0
  5 33  1  0
  4 32  1  0
 16 40  1  0
 13 38  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
 27 47  1  0
 27 48  1  0
 27 49  1  0
 28 50  1  0
 28 51  1  0
 28 52  1  0
 22 41  1  0
 22 42  1  0
 22 43  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.664   1.819   1.351  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.730   0.856   1.821  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.644   0.580   1.030  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.397   1.188  -0.204  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.286   0.822  -0.967  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.621  -0.145  -0.508  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.776  -0.596  -1.386  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.276  -1.272  -2.661  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.361  -1.788  -3.443  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.279  -0.826  -3.773  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.052  -1.070  -4.908  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.003  -0.136  -5.308  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.728  -0.411  -6.430  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.205   1.036  -4.587  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.447   1.267  -3.441  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.702   2.428  -2.762  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.486   0.335  -3.026  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.706   0.532  -1.787  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.892   1.553  -1.125  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.400  -0.705   0.763  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.293  -1.632   1.245  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.329  -0.974   1.984  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.745  -0.387   1.526  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.041  -1.113   2.825  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.970  -2.284   2.628  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.700  -3.599   2.748  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.778  -4.625   2.514  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.360  -4.184   3.096  0.00  0.00           C+0
HETATM   29  H   UNK     0      -4.457   1.907   2.099  0.00  0.00           H+0
HETATM   30  H   UNK     0      -4.126   1.496   0.413  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.196   2.804   1.246  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.060   1.943  -0.612  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.139   1.308  -1.930  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.416  -1.310  -0.854  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.678  -0.601  -3.293  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.633  -2.123  -2.409  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.908  -1.980  -5.485  0.00  0.00           H+0
HETATM   38  H   UNK     0       6.356   0.315  -6.584  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.944   1.770  -4.891  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.121   2.452  -1.967  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.924  -0.356   2.793  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.959  -1.748   2.432  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.957  -0.364   1.327  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.505  -0.419   3.539  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.115  -1.406   3.323  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.985  -1.988   2.363  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.740  -4.168   2.257  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.497  -5.290   1.691  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.928  -5.229   3.414  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.416  -3.435   3.263  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.437  -4.782   4.010  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.014  -4.836   2.287  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    3    1                                                       
CONECT    3    4   23    2                                                  
CONECT    4    3    5   32                                                  
CONECT    5    6    4   33                                                  
CONECT    6   20    7    5                                                  
CONECT    7   18    8    6   34                                             
CONECT    8    7    9   35   36                                             
CONECT    9   10    8                                                       
CONECT   10   11    9   17                                                  
CONECT   11   10   12   37                                                  
CONECT   12   14   11   13                                                  
CONECT   13   12   38                                                       
CONECT   14   12   15   39                                                  
CONECT   15   17   16   14                                                  
CONECT   16   15   40                                                       
CONECT   17   15   18   10                                                  
CONECT   18   19   17    7                                                  
CONECT   19   18                                                            
CONECT   20   23    6   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   41   42   43                                             
CONECT   23    3   20   24                                                  
CONECT   24   23   25   44   45                                             
CONECT   25   24   26   46                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   47   48   49                                             
CONECT   28   26   50   51   52                                             
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    4                                                            
CONECT   33    5                                                            
CONECT   34    7                                                            
CONECT   35    8                                                            
CONECT   36    8                                                            
CONECT   37   11                                                            
CONECT   38   13                                                            
CONECT   39   14                                                            
CONECT   40   16                                                            
CONECT   41   22                                                            
CONECT   42   22                                                            
CONECT   43   22                                                            
CONECT   44   24                                                            
CONECT   45   24                                                            
CONECT   46   25                                                            
CONECT   47   27                                                            
CONECT   48   27                                                            
CONECT   49   27                                                            
CONECT   50   28                                                            
CONECT   51   28                                                            
CONECT   52   28                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  108    0
END

RDKit          3D

52 54  0  0  0  0  0  0  0  0999 V2000
   -3.6637    1.8191    1.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7299    0.8562    1.8215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442    0.5800    1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968    1.1877   -0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2856    0.8220   -0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6205   -0.1448   -0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7762   -0.5959   -1.3864 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2759   -1.2718   -2.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   -1.7878   -3.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2791   -0.8264   -3.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0516   -1.0704   -4.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0030   -0.1363   -5.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7275   -0.4105   -6.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2046    1.0363   -4.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4465    1.2668   -3.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7024    2.4284   -2.7621 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4862    0.3352   -3.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062    0.5321   -1.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8924    1.5526   -1.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4000   -0.7046    0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934   -1.6319    1.2453 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3289   -0.9741    1.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7448   -0.3865    1.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413   -1.1125    2.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9698   -2.2839    2.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000   -3.5991    2.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7783   -4.6247    2.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596   -4.1840    3.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4575    1.9071    2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1262    1.4956    0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1963    2.8036    1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0600    1.9431   -0.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1391    1.3079   -1.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155   -1.3104   -0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6781   -0.6005   -3.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6329   -2.1234   -2.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9078   -1.9802   -5.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3559    0.3152   -6.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9442    1.7702   -4.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213    2.4524   -1.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9240   -0.3561    2.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9592   -1.7479    2.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9572   -0.3640    1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5047   -0.4185    3.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1145   -1.4064    3.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9852   -1.9878    2.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7398   -4.1675    2.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4968   -5.2896    1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281   -5.2291    3.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164   -3.4351    3.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4373   -4.7817    4.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0138   -4.8361    2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4  3  2  0
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  3 23  1  0
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  7  8  1  0
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  7  6  1  0
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  6  5  2  0
  3  2  1  0
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 21 22  1  0
  5  4  1  0
  2  1  1  0
 14 39  1  0
 11 37  1  0
  7 34  1  1
  8 35  1  0
  8 36  1  0
  5 33  1  0
  4 32  1  0
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 28 50  1  0
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 22 41  1  0
 22 42  1  0
 22 43  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₄O₆

Average Mass

384.4280 Da

Monoisotopic Mass

384.15729 Da

IUPAC Name

(3S)-3-[2,4-dimethoxy-3-(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

(3S)-3-[2,4-dimethoxy-3-(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(O[H])=C2C(OC([H])([H])[C@@]([H])(C2=O)C2=C([H])C([H])=C(OC([H])([H])[H])C(=C2OC([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])=C1[H]

InChI Identifier

InChI=1S/C22H24O6/c1-12(2)5-6-15-18(26-3)8-7-14(22(15)27-4)16-11-28-19-10-13(23)9-17(24)20(19)21(16)25/h5,7-10,16,23-24H,6,11H2,1-4H3/t16-/m1/s1

InChI Key

HHTVEHWHGKZBKQ-MRXNPFEDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₂Cl₂, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₂Cl₂, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₂Cl₂, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₂Cl₂, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₂Cl₂, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₂Cl₂, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₂Cl₂, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₂Cl₂, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₂Cl₂, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₂Cl₂, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₂Cl₂, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₂Cl₂, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₂Cl₂, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₂Cl₂, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₂Cl₂, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₂Cl₂, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₂Cl₂, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₂Cl₂, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₂Cl₂, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₂Cl₂, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Platycelphium voense	JEOL database	Gumula, I., et al, Phytochem. Lett. 5, 150 (2012)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.06	ALOGPS
logP	4.44	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.85	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	106.86 m³·mol⁻¹	ChemAxon
Polarizability	41.57 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Gumula, I., et al. (2012). Gumula, I., et al, Phytochem. Lett. 5, 150 (2012). Phytochem..

Showing NP-Card for platyisoflavanone A (NP0041598)

MOL for NP0041598 (platyisoflavanone A)

3D MOL for NP0041598 (platyisoflavanone A)

3D SDF for NP0041598 (platyisoflavanone A)

3D-SDF for NP0041598 (platyisoflavanone A)

PDB for NP0041598 (platyisoflavanone A)

3D PDB for NP0041598 (platyisoflavanone A)

SMILES for NP0041598 (platyisoflavanone A)

INCHI for NP0041598 (platyisoflavanone A)

Structure for NP0041598 (platyisoflavanone A)

3D Structure for NP0041598 (platyisoflavanone A)